propamocarb_CONF505_octanol

Title:	propamocarb_CONF505_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397938
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF505_octanol
O	-1.975599	-0.440845	-0.615678
O	-1.470727	0.987318	1.061182
N	3.645795	-1.053818	0.427448
N	-0.127284	0.757792	-0.756532
C	2.000325	0.824705	0.538754
C	2.756167	-0.181053	-0.316710
C	0.955147	1.584844	-0.271412
C	4.711777	-0.329325	1.084428
C	4.194008	-2.067861	-0.446699
C	-3.251712	-0.737913	-0.044306
C	-4.321170	0.232217	-0.508377
C	-1.209523	0.476969	-0.011330
C	-5.683556	-0.147607	0.051726
H	1.516569	0.317571	1.378358
H	2.684786	1.562115	0.964916
H	3.298092	0.366537	-1.109981
H	2.032490	-0.822147	-0.828982
H	0.538158	2.395415	0.325005
H	1.424963	2.051912	-1.138830
H	0.011199	0.235176	-1.607247
H	5.362689	-1.028287	1.612203
H	4.318593	0.362587	1.829300
H	5.340866	0.249339	0.388340
H	3.390789	-2.647536	-0.905415
H	4.816543	-2.761289	0.121285
H	4.813033	-1.657076	-1.260657
H	-3.191300	-0.765363	1.045863
H	-3.483538	-1.748174	-0.384416
H	-4.065044	1.247563	-0.195340
H	-4.356086	0.234522	-1.601011
H	-6.458553	0.524002	-0.318012
H	-5.966847	-1.162471	-0.234210
H	-5.697207	-0.095341	1.141786

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.429398
O1	C12	1.339586
O2	C12	1.216127
N3	C6	1.451526
N3	C8	1.446662
N3	C9	1.446704
N4	C7	1.446034
N4	H20	1.007979
N4	C12	1.343662
C5	C7	1.525312
C5	C6	1.521402
C5	H15	1.092646
C5	H14	1.093682
C6	H16	1.105810
C6	H17	1.094136
C7	H19	1.091464
C7	H18	1.089320
C8	H21	1.091229
C8	H22	1.090032
C8	H23	1.102335
C9	H25	1.091329
C9	H26	1.102027
C9	H24	1.091606
C10	H27	1.092187
C10	H28	1.090892
C10	C11	1.516659
C11	H30	1.093194
C11	C13	1.521209
C11	H29	1.092941
C13	H33	1.091398
C13	H32	1.091770
C13	H31	1.090131

Solvation input


CPCM Dielectric	-0.02229669Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06260974	Eh
Nuclear Repulsion	833.50043696	Eh
Electronic Energy	-1448.56304670	Eh
One Electron Energy	-2488.76425119	Eh
Two Electron Energy	1040.20120449	Eh
Potential Energy	-1227.26400075	Eh
Kinetic Energy	612.20139101	Eh
Virial Ratio	2.00467366
Dispersion correction	-0.011245359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67293	-5.08638	0.58655
y	-2.66928	2.39248	-0.27680
z	-0.98877	-0.46358	-1.45235
μ [Debye]			4.04295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06260974	Eh
Final Single Point Energy	-615.0738551
CPCM Dielectric	-0.02229669	Eh
Nuclear Repulsion	833.50043696	Eh
Dispersion correction	-0.011245359	Eh

Report data

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